5782-4596 Screening compound: 3-(1,3-dioxo-octahydro-1H-isoindol-2-yl)phenyl 2-methylbenzoate

5782-4596 Screening compound: 3-(1,3-dioxo-octahydro-1H-isoindol-2-yl)phenyl 2-methylbenzoate
5782-4596 Screening compound: 3-(1,3-dioxo-octahydro-1H-isoindol-2-yl)phenyl 2-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5782-4596
3-(1,3-dioxo-octahydro-1H-isoindol-2-yl)phenyl 2-methylbenzoate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5782-4596

Molecular Formula

C22H21NO4 (C22 H21 NO4)

Compound Name

3-(1,3-dioxo-octahydro-1H-isoindol-2-yl)phenyl 2-methylbenzoate

IUPAC name

3-(13-dioxo-octahydro-1H-isoindol-2-yl)phenyl 2-methylbenzoate

SMILES

Cc(cccc1)c1C(Oc1cccc(N(C(C2C3CCCC2)=O)C3=O)c1)=O

InChI

InChI=1S/C22H21NO4/c1-14-7-2-3-10-17(14)22(26)27-16-9-6-8-15(13-16)23-20(24)18-11-4-5-12-19(18)21(23)25/h2-3,6-10,13,18-19H,4-5,11-12H2,1H3

InChI Key

JBBATGJORUZCOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03187044

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.671

Distribution Coefficient, logD

3.671

Water Solubility, LogSw

-3.94

Polar Surface Area

49.450

Acid Dissociation Constant (pKa)

17.93

Base Dissociation Constant (pKb)

-4.32

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.80

5782-4596 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5782-4596 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5782-4596?
Check Price and Availability of 5782-4596, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5782-4596 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5782-4596
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5782-4596
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5782-4596 available by request